Molecule card · MolClass #26470
26663880
26663880: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 26663880Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26470
- InChIKey
- LAGVFMQMEDEGPV-UHFFFAOYSA-O
- Canonical SMILES
- Fc1ccc(cc1)SCCc2cccc[n+]2
- Standard InChI
- InChI=1S/C13H12FNS/c14-11-4-6-13(7-5-11)16-10-8-12-3-1-2-9-15-12/h1-7,9H,8,10H2/p+1
- Stored Murcko scaffold
- S(c1ccccc1)CCc2cccc[nH+]2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.603
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 26663880